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Compound Detail

CHEMBL4861912

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Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861912
Phase Preclinical
Structure Type MOL
InChI Key MPTAUAHHFUFKAG-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

614.1
MW (Da)
2.41
ALogP
10
HBA
3
HBD
133.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37ClFN9O3
MW 614.13
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -2.05

Activity Summary

IC50 5 meas. best 8.07
Kd 1 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WD repeat-containing protein 5
CHEMBL1075317
 IC50 8.07 8.07 8.6 1
WD repeat-containing protein 5
CHEMBL1075317
 Kd 7.94 7.94 11.6 1
Histone-lysine N-methyltransferase 2A
CHEMBL1293299
 IC50 6.76 6.76 174.0 1
MV4-11
CHEMBL613835
 IC50 5.1 5.1 8000.0 2
MOLM-13
CHEMBL3706572
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WD repeat-containing protein 5 IC50 = 8.6 nM 8.07 Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 ... 34225179
WD repeat-containing protein 5 Kd = 11.6 nM 7.94 Binding affinity to WDR5 (unknown origin) assessed as binding constant by isothe... 34225179
Histone-lysine N-methyltransferase 2A IC50 = 174.0 nM 6.76 Inhibition of MLL1 (unknown origin)-mediated H3K4 methylation using histone H3 a... 34225179
MV4-11 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 fusion p... 34225179
MV4-11 IC50 = 8000.0 nM 5.1 Anti-proliferative activity against human MV4-11 cells harboring MLL-AF4 fusion ... 35436124
MOLM-13 IC50 = 9900.0 nM 5.0 Antiproliferative activity against human MOLM-13 cells harboring MLL-AF9 fusion ... 34225179

Literature References

PubMed DOI Target Context # Activities
34225179 10.1016/j.ejmech.2021.113677 ADMET 15
34225179 10.1016/j.ejmech.2021.113677 Histone-lysine N-methyltransferase 2A/WDR5 7
34225179 10.1016/j.ejmech.2021.113677 MV4-11 5
34225179 10.1016/j.ejmech.2021.113677 WD repeat-containing protein 5 5
34225179 10.1016/j.ejmech.2021.113677 Unchecked 5
34225179 10.1016/j.ejmech.2021.113677 Protein arginine N-methyltransferase 5 2
35436124 10.1021/acs.jmedchem.2c00195 MV4-11 1
35436124 10.1021/acs.jmedchem.2c00195 WD repeat-containing protein 5 1
34283608 10.1021/acs.jmedchem.1c00037 MOLM-13 1
34283608 10.1021/acs.jmedchem.1c00037 MV4-11 1
34283608 10.1021/acs.jmedchem.1c00037 WD repeat-containing protein 5 1
34225179 10.1016/j.ejmech.2021.113677 N-lysine methyltransferase KMT5A 1
34225179 10.1016/j.ejmech.2021.113677 Histone-lysine N-methyltransferase EZH2 1
34225179 10.1016/j.ejmech.2021.113677 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
34225179 10.1016/j.ejmech.2021.113677 Histone-lysine N-methyltransferase EHMT2 1
34225179 10.1016/j.ejmech.2021.113677 Histone-lysine N-methyltransferase 2A 1
34225179 10.1016/j.ejmech.2021.113677 No relevant target 1
34225179 10.1016/j.ejmech.2021.113677 HUVEC 1
34225179 10.1016/j.ejmech.2021.113677 MOLM-13 1

Data from ChEMBL 36 via Core Engine